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Information card for entry 4031188
Preview
| Coordinates | 4031188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 Cl I N2 O |
|---|---|
| Calculated formula | C17 H14 Cl I N2 O |
| SMILES | c1(ccc(cc1)Cl)/N=C1/N(CC(=C\I)/O1)Cc1ccccc1 |
| Title of publication | Copper(II)-Catalyzed Alkoxyhalogenation of Alkynyl Ureas and Amides as a Route to Haloalkylidene-Substituted Heterocycles. |
| Authors of publication | Gazzola, Silvia; Beccalli, Egle M.; Borelli, Tea; Castellano, Carlo; Chiacchio, Maria Assunta; Diamante, Daria; Broggini, Gianluigi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 14 |
| Pages of publication | 7226 - 7234 |
| a | 9.998 ± 0.002 Å |
| b | 18.421 ± 0.004 Å |
| c | 18.701 ± 0.004 Å |
| α | 90° |
| β | 101.85 ± 0.03° |
| γ | 90° |
| Cell volume | 3370.8 ± 1.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0634 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031188.cif |
| 190287 | 2017-01-09 | cif/4: Fixing Z values and formulae |
4031188.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031188.cif |
| 152873 | 2015-08-05 | cif/ Updating files of 4031188 Original log message: Adding full bibliography for 4031188.cif. |
4031188.cif |
| 141536 | 2015-07-10 | cif/ Adding structures of 4031188 via cif-deposit CGI script. |
4031188.cif |
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Users of the data should acknowledge the original authors of the
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